NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.7808 8.1476 118.3406 55.4629 33.6886 173.3034 2 I 4.9130 8.6767 111.6646 59.0159 41.7040 172.4444 3 I 5.0341 8.7515 123.4403 59.5250 40.8605 176.0792 4 V 4.8910 9.0463 126.1551 61.2862 34.4086 173.3216 5 Y 5.3884 9.2253 129.4457 56.2942 41.1346 174.2648 6 T 5.3185 8.4205 119.8249 60.1209 71.7799 171.9836 7 T 4.9636 7.8871 112.9245 59.8217 72.0704 172.9017 8 F 4.5954 8.8103 120.6413 54.8660 42.9003 174.5095 9 P 4.2012 0.0000 0.0000 64.5353 31.9432 175.3728 10 D 4.5199 7.1519 117.8485 51.0245 42.4553 176.2919 11 W 3.9663 8.6693 118.7285 59.3563 28.8826 178.3814 12 E 3.9349 8.2768 119.3162 59.4148 29.0717 178.9904 13 S 3.9593 8.6392 114.3306 61.1324 63.0694 176.0298 14 A 2.0000 7.2448 123.9356 54.3661 17.9450 179.5837 15 E 3.8665 8.1472 117.0458 59.2110 29.6021 179.7941 16 K 3.8887 7.8396 118.6317 59.3260 32.1476 179.5354 17 V 3.5068 7.6540 118.5257 66.0364 31.5338 178.1290 18 V 3.6061 7.6255 117.9362 66.1207 31.2916 178.1682 19 K 4.0466 8.3496 118.3544 59.5814 31.8007 179.6033 20 T 3.8870 7.7526 116.0359 66.5553 68.3050 176.8170 21 L 4.0407 8.0657 120.9432 57.6507 41.6051 179.7131 22 L 3.9575 8.0606 118.9493 57.7416 41.4349 179.2470 23 K 3.9838 7.9966 118.3006 59.4056 32.1575 177.6428 24 E 4.2713 8.0706 115.6150 55.3969 30.0200 176.3167 25 R 3.8689 8.3028 118.1831 57.2623 28.2519 177.9459 26 L 4.2285 8.1824 118.4328 56.0051 42.2905 177.2590 27 I 4.6686 7.2448 109.8681 59.1302 40.5072 174.5814 28 A 4.0733 8.5461 122.7095 53.4565 19.3344 177.5426 *30 A 4.4750 7.8342 115.6486 51.9901 20.2037 175.7571 31 N 5.1028 9.2325 117.3225 51.4526 41.5989 173.6335 32 L 5.4428 8.7120 123.6099 52.9917 44.5096 176.0694 33 R 4.9805 8.6615 118.2495 54.9673 33.0261 174.5414 34 E 4.7685 9.0840 120.9409 57.2493 30.8013 175.1590 35 H 4.8547 8.6356 115.9383 55.3166 32.6758 172.3156 36 R 5.1189 8.7594 117.5202 54.4879 31.8619 175.7164 37 A 4.8629 9.2014 126.6497 50.8151 21.1563 175.7151 38 F 5.1777 8.7341 119.3834 55.9331 42.1373 174.0379 39 Y 4.7649 8.0104 120.0469 56.0183 41.7835 173.2117 40 W 4.9942 9.0475 119.8889 56.2868 30.5543 176.4917 41 W 4.6438 9.9427 132.0574 57.7601 33.6602 174.2166 42 E 3.8193 9.3120 125.9812 57.6380 26.3405 175.6039 43 G 4.0190 8.9131 104.6928 45.4632 0.0000 173.2248 44 K 5.0238 8.0612 117.9048 55.1384 37.0413 175.2337 45 I 4.0411 8.0556 121.2598 60.5658 37.5913 175.2555 46 E 4.5071 8.9176 128.7990 54.2466 32.3568 174.1531 47 E 4.5931 8.2424 123.9620 54.4828 32.1213 175.2021 48 D 4.7086 8.7199 123.3678 52.2066 45.3881 174.8601 49 K 4.5696 8.7061 124.8197 56.7416 33.2773 175.4246 50 E 4.8054 9.0680 124.9964 54.9863 35.1761 174.1390 51 V 3.8760 8.4775 120.5131 61.0142 33.5855 174.9300 52 G 4.2155 8.9258 116.3148 45.7922 0.0000 171.6497 53 A 5.3612 8.8237 123.9891 50.0064 22.6309 174.9354 54 I 4.8271 9.0693 124.2464 59.8677 39.2717 174.8288 55 L 5.1557 9.2324 127.8693 52.9154 44.6608 175.7398 56 K 5.1361 8.5069 120.9189 55.2624 35.5729 175.2999 57 T 4.9103 8.4497 118.3441 61.6068 71.4365 172.4706 58 R 4.5619 8.5037 119.8928 55.4970 31.4070 177.5894 59 E 4.0575 8.8690 120.8899 59.6679 29.2890 179.2639 60 D 4.6012 8.0817 116.9071 55.3128 39.9589 177.2877 61 L 4.4075 7.7526 119.6634 54.5644 41.9749 177.8125 62 W 4.5980 8.0251 129.6451 60.9030 30.6004 177.4345 63 E 3.4435 8.1711 117.4875 59.3401 28.9848 178.9376 64 E 3.8339 7.9980 118.6881 59.0155 29.6692 178.4044 65 L 3.8576 8.2054 120.8177 57.9324 42.2108 178.7110 66 K 3.5204 7.8118 119.8994 59.6054 32.0946 178.5825 67 E 3.8898 7.8188 118.6405 59.2034 29.2716 179.4194 68 R 4.0424 7.8803 118.8810 59.4640 30.1873 178.6075 69 I 3.7521 7.9879 119.9299 64.3163 36.8453 178.4783 70 K 3.9791 7.7939 118.3841 59.6653 31.9583 178.9799 71 E 4.1153 7.8892 117.2520 58.6490 29.4357 178.4564 72 L 4.4068 7.5782 117.5053 54.9576 42.8431 176.8320 73 H 4.2446 8.1610 119.5064 55.4056 30.2724 173.5956 74 P 4.4156 0.0000 0.0000 65.4852 31.9946 176.5777 75 Y 4.7054 7.8791 116.5734 57.6692 38.6032 176.2450 76 D 4.5620 8.8260 123.1880 56.6534 41.4556 177.0214 77 V 4.3319 7.3040 117.6509 60.0492 31.2594 172.7681 78 P 4.3304 0.0000 0.0000 61.7214 32.8376 176.2960 79 A 4.4201 8.1433 121.2241 51.1690 20.3687 176.3471 80 I 4.3823 8.4438 123.2908 59.4524 39.1289 173.5035 81 I 4.4661 8.9246 127.3779 59.4401 39.2457 174.3810 82 R 4.5759 8.3431 127.9258 54.7769 31.3260 175.2915 83 I 4.4468 8.3913 126.8539 59.2486 40.3302 174.7702 84 D 4.6595 8.6725 127.5440 54.2917 41.6039 176.1465 85 V 3.9749 8.1614 123.3396 62.0713 31.6740 175.8321 86 D 4.4824 8.8950 128.4866 57.3166 41.0913 175.8457 87 D 4.6745 7.5841 114.7391 53.6576 43.9606 174.1525 88 V 4.4555 7.8531 120.7487 58.9763 34.0764 173.6656 89 N 4.4344 8.6148 119.7989 53.5929 38.7066 175.8419 90 E 4.2877 8.8456 122.8423 58.3016 29.9618 178.7500 91 D 4.5002 8.0920 119.6188 56.2399 39.7425 177.8302 92 Y 4.1195 8.0379 120.6642 60.4123 38.9718 177.1754 93 L 4.0530 8.1434 120.9815 57.8827 42.3032 178.8902 94 K 3.9534 8.1583 119.7702 59.0780 32.0309 178.5377 95 W 4.0900 8.0784 128.2700 60.3976 30.7873 177.5403 96 L 2.9098 8.0456 120.6471 57.9165 41.2665 179.0735 97 I 3.8360 7.3746 112.8552 63.2377 37.6290 177.5704 98 E 4.0612 7.7421 118.5561 57.9984 29.4911 177.7939 99 E 4.1528 7.2935 117.0557 55.8568 30.6330 175.8018 100 T 4.7549 6.4772 109.3357 59.3067 71.3648 174.6965 101 K 4.1751 8.6256 123.2887 57.5444 33.5305 176.6848 102 K 4.0516 8.1996 121.0912 57.4124 31.8606 174.4063 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 1 M 8.15 4.78 0.00 2.19 2.50 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.62 2.64 0.00 2 I 8.68 4.91 1.78 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.87 0.89 0.00 0.00 3 I 8.75 5.03 1.89 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.75 0.99 0.00 0.00 4 V 9.05 4.89 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 1.24 0.00 0.00 5 Y 9.23 5.39 0.00 2.96 2.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 T 8.42 5.32 4.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 7 T 7.89 4.96 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 8 F 8.81 4.60 0.00 2.72 2.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 P 0.00 4.20 0.00 2.13 2.08 0.00 3.16 0.00 0.00 3.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.60 0.00 10 D 7.15 4.52 0.00 3.08 2.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 W 8.67 3.97 0.00 3.39 3.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 E 8.28 3.93 0.00 2.05 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.37 0.00 13 S 8.64 3.96 0.00 3.98 4.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 A 7.24 2.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 E 8.15 3.87 0.00 2.02 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.77 0.00 16 K 7.84 3.89 0.00 1.77 1.79 0.00 1.63 0.00 0.00 1.54 0.00 0.00 2.87 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.42 1.57 7.81 17 V 7.65 3.51 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 1.00 0.00 0.00 18 V 7.63 3.61 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 0.91 0.00 0.00 19 K 8.35 4.05 0.00 1.87 1.84 0.00 1.70 0.00 0.00 1.64 0.00 0.00 2.96 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.47 1.60 7.81 20 T 7.75 3.89 4.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 21 L 8.07 4.04 0.00 1.89 1.75 0.99 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 22 L 8.06 3.96 0.00 1.88 1.73 0.97 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 23 K 8.00 3.98 0.00 1.83 2.01 0.00 1.79 0.00 0.00 1.70 0.00 0.00 3.01 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.45 1.49 7.81 24 E 8.07 4.27 0.00 1.99 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.47 0.00 25 R 8.30 3.87 0.00 1.93 2.01 0.00 3.08 0.00 0.00 3.22 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.55 0.00 26 L 8.18 4.23 0.00 1.75 1.73 0.91 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 27 I 7.24 4.67 2.04 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.64 0.97 0.00 0.00 28 A 8.55 4.07 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *30 A 7.83 4.48 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 N 9.23 5.10 0.00 2.73 2.80 0.00 0.00 6.97 6.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 L 8.71 5.44 0.00 1.70 1.39 0.98 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 33 R 8.66 4.98 0.00 1.97 2.11 0.00 3.05 0.00 0.00 3.29 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.86 0.00 34 E 9.08 4.77 0.00 2.03 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.84 0.00 35 H 8.64 4.85 0.00 3.28 3.47 0.00 5.24 0.00 0.00 0.00 0.00 6.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 R 8.76 5.12 0.00 1.86 1.85 0.00 3.23 0.00 0.00 3.12 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.65 0.00 37 A 9.20 4.86 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 F 8.73 5.18 0.00 2.81 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 Y 8.01 4.76 0.00 3.13 3.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 W 9.05 4.99 0.00 3.33 3.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 W 9.94 4.64 0.00 3.42 2.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 E 9.31 3.82 0.00 2.29 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.02 0.00 43 G 8.91 4.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 K 8.06 5.02 0.00 1.87 1.98 0.00 1.34 0.00 0.00 1.65 0.00 0.00 2.89 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.48 1.46 7.81 45 I 8.06 4.04 1.60 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 -0.36 0.74 0.00 0.00 46 E 8.92 4.51 0.00 1.79 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 2.03 0.00 47 E 8.24 4.59 0.00 1.53 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.92 0.00 48 D 8.72 4.71 0.00 2.63 2.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 K 8.71 4.57 0.00 1.76 1.70 0.00 1.82 0.00 0.00 1.75 0.00 0.00 2.75 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.42 1.50 7.81 50 E 9.07 4.81 0.00 1.67 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.48 0.00 51 V 8.48 3.88 1.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.27 0.00 0.00 52 G 8.93 4.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 A 8.82 5.36 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 I 9.07 4.83 2.00 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.01 1.02 0.00 0.00 55 L 9.23 5.16 0.00 1.66 1.65 1.04 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 56 K 8.51 5.14 0.00 1.89 1.90 0.00 2.06 0.00 0.00 1.94 0.00 0.00 2.91 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.55 1.55 7.81 57 T 8.45 4.91 4.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 58 R 8.50 4.56 0.00 1.95 1.96 0.00 3.17 0.00 0.00 3.29 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.60 0.00 59 E 8.87 4.06 0.00 2.03 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.39 0.00 60 D 8.08 4.60 0.00 2.86 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 L 7.75 4.41 0.00 1.95 1.77 0.91 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 62 W 8.03 4.60 0.00 3.37 3.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 E 8.17 3.44 0.00 1.96 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.33 0.00 64 E 8.00 3.83 0.00 1.99 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.32 0.00 65 L 8.21 3.86 0.00 1.84 1.88 0.95 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 66 K 7.81 3.52 0.00 0.79 1.19 0.00 1.53 0.00 0.00 1.14 0.00 0.00 2.80 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.11 1.14 7.81 67 E 7.82 3.89 0.00 1.94 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.36 2.36 0.00 68 R 7.88 4.04 0.00 2.04 2.04 0.00 3.28 0.00 0.00 3.15 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.71 0.00 69 I 7.99 3.75 1.97 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.53 0.95 0.00 0.00 70 K 7.79 3.98 0.00 1.90 1.85 0.00 1.79 0.00 0.00 1.66 0.00 0.00 2.97 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.43 1.61 7.81 71 E 7.89 4.12 0.00 2.09 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.64 0.00 72 L 7.58 4.41 0.00 1.66 1.74 0.93 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 73 H 8.16 4.24 0.00 3.28 3.19 0.00 5.95 0.00 0.00 0.00 0.00 6.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 P 0.00 4.42 0.00 2.09 2.11 0.00 3.56 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.92 0.00 75 Y 7.88 4.71 0.00 2.91 2.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 D 8.83 4.56 0.00 2.73 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 V 7.30 4.33 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 0.00 0.00 0.94 0.00 0.00 78 P 0.00 4.33 0.00 1.79 1.53 0.00 3.76 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.84 0.00 79 A 8.14 4.42 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 I 8.44 4.38 1.96 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.68 1.02 0.00 0.00 81 I 8.92 4.47 2.15 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.83 0.95 0.00 0.00 82 R 8.34 4.58 0.00 0.67 0.75 0.00 2.21 0.00 0.00 2.25 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 1.03 0.00 83 I 8.39 4.45 1.83 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 0.60 0.86 0.00 0.00 84 D 8.67 4.66 0.00 2.48 2.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 V 8.16 3.97 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.78 0.00 0.00 0.96 0.00 0.00 86 D 8.89 4.48 0.00 2.70 2.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 D 7.58 4.67 0.00 2.59 2.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 V 7.85 4.46 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 1.03 0.00 0.00 89 N 8.61 4.43 0.00 3.14 3.02 0.00 0.00 6.07 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 E 8.85 4.29 0.00 2.08 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.40 0.00 91 D 8.09 4.50 0.00 2.93 2.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 Y 8.04 4.12 0.00 3.08 3.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 L 8.14 4.05 0.00 1.97 1.74 1.00 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 94 K 8.16 3.95 0.00 2.10 2.02 0.00 1.59 0.00 0.00 1.59 0.00 0.00 3.00 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.47 1.53 7.81 95 W 8.08 4.09 0.00 3.40 3.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 L 8.05 2.91 0.00 1.52 1.68 1.04 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 97 I 7.37 3.84 1.82 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.08 0.93 0.00 0.00 98 E 7.74 4.06 0.00 2.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.47 0.00 99 E 7.29 4.15 0.00 1.16 1.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.48 0.00 100 T 6.48 4.75 4.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.00 0.00 101 K 8.63 4.18 0.00 1.74 1.84 0.00 1.85 0.00 0.00 1.61 0.00 0.00 2.89 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.57 1.38 7.81 102 K 8.20 4.05 0.00 1.70 1.62 0.00 1.79 0.00 0.00 1.72 0.00 0.00 2.94 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.18 1.29 7.81 * Residues marked with a * may have inaccurate shift predictions.